8E17
BRD4-D1 in complex with BET inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-04 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.953724 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.329, 44.435, 78.112 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.060 - 1.470 |
R-factor | 0.1616 |
Rwork | 0.160 |
R-free | 0.18440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.006 |
RMSD bond angle | 0.954 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.440 | 1.500 |
High resolution limit [Å] | 1.470 | 1.470 |
Rmerge | 0.056 | 0.582 |
Rmeas | 0.056 | |
Rpim | 0.015 | 0.150 |
Number of reflections | 22681 | 1117 |
<I/σ(I)> | 30.7 | |
Completeness [%] | 99.4 | |
Redundancy | 15.6 | |
CC(1/2) | 1.000 | 0.942 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 170 mM Sodium Acetate, 85 mM TRIS pH 8.5, 25% PEG 4000 |